CUTOFF |
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| CUTOFF {real}
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| Atomic Cutoff Radius Cutoff for the evaluation of the Coulomb integrals. For non-periodic calculation the default value is exactly the full cell dimension, in order to evaluate all pair interactions. Instead, for periodic calculations the default numerical value is used.
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| This optional keyword expects a real. Default unit: [angstrom], default value: 1.1999999999999998E+01
angstrom |
RC_TAPER |
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| RC_TAPER {real}
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| Atomic Cutoff Radius Cutoff for Tapering Coulomb integrals. If not specified it assumes the same value specified for the CUTOFF.
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| This optional keyword expects a real. Default unit: [angstrom]. |
RC_RANGE |
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| RC_RANGE {real}
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| Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where r0=2.0*RC_TAPER-20.0*RC_RANGE.
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| This optional keyword expects a real. Default unit: [angstrom], default value: 0.0000000000000000E+00
angstrom |